4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

C16H17NS — CID 43153046

IUPAC4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NS/c17-15-7-4-12(5-8-15)11-18-16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyHEDJPINKDHMRED-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.05
Rot. Bonds3

About 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (PubChem CID 43153046) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
PubChem CID43153046
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NS/c17-15-7-4-12(5-8-15)11-18-16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyHEDJPINKDHMRED-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (CID 43153046) is 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is Nc1ccc(CSc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The InChIKey is HEDJPINKDHMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c17-15-7-4-12(5-8-15)11-18-16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2.
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline has a molecular weight of 255.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is sourced from PubChem (CID 43153046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).